CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16477 (5672)

Formula C₅₀H₈₃O₄P

MW 779.18

InChIKey XBEJBEIXLWRYBT-GMVSOQMBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 138

Number_Heavy_Atoms 55

Number_Rings 0

Number_Bonds 137

Rotat_Bonds 32

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 8.75

logP 16.6004

PSA 76.57

MR 249.796

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -297.95968

PM7_Total_Energy_ev -8622.0891

PM7_Electronic_Energy_ev -123893.48823

PM7_Dipole_Debye 3.90338

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.66

PM7_LUMO_Energy_ev -0.14

PM7_COSMO_Area_square_ang 737.54

PM7_COSMO_Volue_cubic_ang 1191.23

PM7_Electron_Affinity_ev 0.14

PM7_Ionization_Energy_ev 8.66

PM7_Energy_Gap_ev 8.52

PM7_Global_Hardness_ev 4.26

PM7_Global_Softness_ev 0.2347417840375587

PM7_Chemical_Potential_ev -4.4

PM7_Electronigativity_ev 4.4

PM7_Back_Donation_Energy_ev -1.065

PM7_Electrophilicity_ev 2.272300469483568

OPENEYE_Name [(2~{E},6~{E},10~{E},14~{E},18~{E},22~{E},26~{E},30~{E},34~{E})-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl] dihydrogen phosphate

SMILES C(=C(C)C)CCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)(O)O)C)C)C)C)C)C)C)C)C

Canonical_SMILES C/C(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)(O)O)/C)/C)/C)/C)/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)C)C)C)C

InChI 1/C50H83O4P/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-54-55(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H2,51,52,53)/f/h51-52H

InChI_3D 1S/C50H83O4P/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-54-55(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H2,51,52,53)/b42-23+,43-25+,44-27+,45-29+,46-31+,47-33+,48-35+,49-37+,50-39+

AuxInfo 1/1/N:21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,1,42,2,43,3,44,4,45,5,46,6,47,7,48,8,49,9,50,10,41,11,12,13,14,15,16,17,18,19,20,51,52,53,54,55/E:(1,2)(51,52,53)/F:21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,1,42,2,43,3,44,4,45,5,46,6,47,7,48,8,49,9,50,10,41,11,12,13,14,15,16,17,18,19,20,52,53,51,54,55/E:(1,2)(51,52)/rA:138nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;d1;w2;w3;w4;w5;w6;w7;w8;w9;w10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s12s32;s13s33;s14s34;s15s35;s16s36;s17s37;s18s38;s19s39;s20s40;;;;s41;d51s52s53s54;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s52;s53;/rC:;-1,3.4641,0;-2,6.9282,0;-4.5,9.5263,0;-5.5,6.0622,0;-6.5,2.5981,0;-7.5,-.866,0;-8.5,-4.3301,0;-9.5,-7.7942,0;-10.5,-11.2583,0;-.5,-.866,0;-1.5,2.5981,0;-2.5,6.0622,0;-3.5,9.5263,0;-6,6.9282,0;-7,3.4641,0;-8,0,0;-9,-3.4641,0;-10,-6.9282,0;-11,-10.3923,0;0,-1.7321,0;-1.5,-.866,0;-2.5,2.5981,0;-3.5,6.0622,0;-3,10.3923,0;-7,6.9282,0;-8,3.4641,0;-9,0,0;-10,-3.4641,0;-11,-6.9282,0;-12,-10.3923,0;-.5,.866,0;-1.5,4.3301,0;-2.5,7.7942,0;-5,8.6603,0;-6,5.1962,0;-7,1.7321,0;-8,-1.732,0;-9,-5.1962,0;-10,-8.6603,0;-9.5,-11.2583,0;-1,1.7321,0;-2,5.1962,0;-3,8.6603,0;-5.5,7.7942,0;-6.5,4.3301,0;-7.5,.866,0;-8.5,-2.5981,0;-9.5,-6.0622,0;-10.5,-9.5263,0;-6.5,-11.2583,0;-7.5,-12.2583,0;-7.5,-10.2583,0;-8.5,-11.2583,0;-7.5,-11.2583,0;.5,0,0;-.5,3.4641,0;-1.5,6.9282,0;-4.75,9.9593,0;-5,6.0622,0;-6,2.5981,0;-7,-.866,0;-8,-4.3301,0;-9,-7.7942,0;-10.75,-11.6913,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-2.5,3.0981,0;-2.5,2.0981,0;-3,2.5981,0;-3.5,6.5622,0;-3.5,5.5622,0;-4,6.0622,0;-3.433,10.6423,0;-2.567,10.1423,0;-2.75,10.8253,0;-7,6.4282,0;-7,7.4282,0;-7.5,6.9282,0;-8,3.9641,0;-8,2.9641,0;-8.5,3.4641,0;-9,-.5,0;-9,.5,0;-9.5,0,0;-10,-3.9641,0;-10,-2.9641,0;-10.5,-3.4641,0;-11,-7.4282,0;-11,-6.4282,0;-11.5,-6.9282,0;-12,-10.8923,0;-12,-9.8923,0;-12.5,-10.3923,0;-.067,1.116,0;-.933,.616,0;-1.067,4.5801,0;-1.933,4.0801,0;-2.067,8.0442,0;-2.933,7.5442,0;-5.433,8.9103,0;-4.567,8.4103,0;-5.567,4.9462,0;-6.433,5.4462,0;-6.567,1.4821,0;-7.433,1.9821,0;-7.567,-1.982,0;-8.433,-1.482,0;-8.567,-5.4462,0;-9.433,-4.9462,0;-9.567,-8.9103,0;-10.433,-8.4103,0;-9.5,-10.7583,0;-9.5,-11.7583,0;-1.433,1.4821,0;-.567,1.9821,0;-2.433,4.9462,0;-1.567,5.4462,0;-3.433,8.4103,0;-2.567,8.9103,0;-5.067,7.5442,0;-5.933,8.0442,0;-6.933,4.5801,0;-6.067,4.0801,0;-7.933,1.116,0;-7.067,.616,0;-8.933,-2.3481,0;-8.067,-2.8481,0;-9.933,-5.8122,0;-9.067,-6.3122,0;-10.933,-9.2763,0;-10.067,-9.7763,0;-7.067,-12.5083,0;-7.933,-10.0083,0;

Duplicates ChEBI16477;ChEBI66867

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16477.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16477.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16477.sdf

Formula	C₅₀H₈₃O₄P
MW	779.18
InChIKey	XBEJBEIXLWRYBT-GMVSOQMBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	138
Number_Heavy_Atoms	55
Number_Rings	0
Number_Bonds	137
Rotat_Bonds	32
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	8.75
logP	16.6004
PSA	76.57
MR	249.796
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-297.95968
PM7_Total_Energy_ev	-8622.0891
PM7_Electronic_Energy_ev	-123893.48823
PM7_Dipole_Debye	3.90338
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.66
PM7_LUMO_Energy_ev	-0.14
PM7_COSMO_Area_square_ang	737.54
PM7_COSMO_Volue_cubic_ang	1191.23
PM7_Electron_Affinity_ev	0.14
PM7_Ionization_Energy_ev	8.66
PM7_Energy_Gap_ev	8.52
PM7_Global_Hardness_ev	4.26
PM7_Global_Softness_ev	0.2347417840375587
PM7_Chemical_Potential_ev	-4.4
PM7_Electronigativity_ev	4.4
PM7_Back_Donation_Energy_ev	-1.065
PM7_Electrophilicity_ev	2.272300469483568
OPENEYE_Name	[(2~{E},6~{E},10~{E},14~{E},18~{E},22~{E},26~{E},30~{E},34~{E})-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl] dihydrogen phosphate
SMILES	C(=C(C)C)CCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)(O)O)C)C)C)C)C)C)C)C)C
Canonical_SMILES	C/C(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)(O)O)/C)/C)/C)/C)/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)C)C)C)C
InChI	1/C50H83O4P/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-54-55(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H2,51,52,53)/f/h51-52H
InChI_3D	1S/C50H83O4P/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-54-55(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H2,51,52,53)/b42-23+,43-25+,44-27+,45-29+,46-31+,47-33+,48-35+,49-37+,50-39+
AuxInfo	1/1/N:21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,1,42,2,43,3,44,4,45,5,46,6,47,7,48,8,49,9,50,10,41,11,12,13,14,15,16,17,18,19,20,51,52,53,54,55/E:(1,2)(51,52,53)/F:21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,1,42,2,43,3,44,4,45,5,46,6,47,7,48,8,49,9,50,10,41,11,12,13,14,15,16,17,18,19,20,52,53,51,54,55/E:(1,2)(51,52)/rA:138nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;d1;w2;w3;w4;w5;w6;w7;w8;w9;w10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s12s32;s13s33;s14s34;s15s35;s16s36;s17s37;s18s38;s19s39;s20s40;;;;s41;d51s52s53s54;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s52;s53;/rC:;-1,3.4641,0;-2,6.9282,0;-4.5,9.5263,0;-5.5,6.0622,0;-6.5,2.5981,0;-7.5,-.866,0;-8.5,-4.3301,0;-9.5,-7.7942,0;-10.5,-11.2583,0;-.5,-.866,0;-1.5,2.5981,0;-2.5,6.0622,0;-3.5,9.5263,0;-6,6.9282,0;-7,3.4641,0;-8,0,0;-9,-3.4641,0;-10,-6.9282,0;-11,-10.3923,0;0,-1.7321,0;-1.5,-.866,0;-2.5,2.5981,0;-3.5,6.0622,0;-3,10.3923,0;-7,6.9282,0;-8,3.4641,0;-9,0,0;-10,-3.4641,0;-11,-6.9282,0;-12,-10.3923,0;-.5,.866,0;-1.5,4.3301,0;-2.5,7.7942,0;-5,8.6603,0;-6,5.1962,0;-7,1.7321,0;-8,-1.732,0;-9,-5.1962,0;-10,-8.6603,0;-9.5,-11.2583,0;-1,1.7321,0;-2,5.1962,0;-3,8.6603,0;-5.5,7.7942,0;-6.5,4.3301,0;-7.5,.866,0;-8.5,-2.5981,0;-9.5,-6.0622,0;-10.5,-9.5263,0;-6.5,-11.2583,0;-7.5,-12.2583,0;-7.5,-10.2583,0;-8.5,-11.2583,0;-7.5,-11.2583,0;.5,0,0;-.5,3.4641,0;-1.5,6.9282,0;-4.75,9.9593,0;-5,6.0622,0;-6,2.5981,0;-7,-.866,0;-8,-4.3301,0;-9,-7.7942,0;-10.75,-11.6913,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-2.5,3.0981,0;-2.5,2.0981,0;-3,2.5981,0;-3.5,6.5622,0;-3.5,5.5622,0;-4,6.0622,0;-3.433,10.6423,0;-2.567,10.1423,0;-2.75,10.8253,0;-7,6.4282,0;-7,7.4282,0;-7.5,6.9282,0;-8,3.9641,0;-8,2.9641,0;-8.5,3.4641,0;-9,-.5,0;-9,.5,0;-9.5,0,0;-10,-3.9641,0;-10,-2.9641,0;-10.5,-3.4641,0;-11,-7.4282,0;-11,-6.4282,0;-11.5,-6.9282,0;-12,-10.8923,0;-12,-9.8923,0;-12.5,-10.3923,0;-.067,1.116,0;-.933,.616,0;-1.067,4.5801,0;-1.933,4.0801,0;-2.067,8.0442,0;-2.933,7.5442,0;-5.433,8.9103,0;-4.567,8.4103,0;-5.567,4.9462,0;-6.433,5.4462,0;-6.567,1.4821,0;-7.433,1.9821,0;-7.567,-1.982,0;-8.433,-1.482,0;-8.567,-5.4462,0;-9.433,-4.9462,0;-9.567,-8.9103,0;-10.433,-8.4103,0;-9.5,-10.7583,0;-9.5,-11.7583,0;-1.433,1.4821,0;-.567,1.9821,0;-2.433,4.9462,0;-1.567,5.4462,0;-3.433,8.4103,0;-2.567,8.9103,0;-5.067,7.5442,0;-5.933,8.0442,0;-6.933,4.5801,0;-6.067,4.0801,0;-7.933,1.116,0;-7.067,.616,0;-8.933,-2.3481,0;-8.067,-2.8481,0;-9.933,-5.8122,0;-9.067,-6.3122,0;-10.933,-9.2763,0;-10.067,-9.7763,0;-7.067,-12.5083,0;-7.933,-10.0083,0;
Duplicates	ChEBI16477;ChEBI66867
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16477.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16477.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16477.sdf